Density functional: B2GPPLYP
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | li8 | li2 | -1 | 4 | 86.47 | -6.03 | -4.89 | 1.76 | ||||
| 2 | na8 | na2 | -1 | 4 | 53.15 | -3.25 | 0.85 | 8.56 | ||||
| 3 | li4_me4 | li_me | -1 | 4 | 131.13 | -4.69 | -2.57 | 5.53 | ||||
| 4 | li3_me | li_me | li2 | -1 | 1 | 1 | 34.51 | -1.43 | -1.22 | 0.22 | ||
| 5 | li2_ch4 | li_me | li_h | -1 | 1 | 1 | 47.42 | -0.30 | -0.14 | 1.15 | ||
| 6 | li5_ch | li4_c | li_h | -1 | 1 | 1 | 66.28 | -1.94 | -1.62 | 0.96 | ||
| 7 | li2_ch2n_2 | li_ch2n | -1 | 2 | 56.55 | 0.23 | 1.34 | 1.83 | ||||
| 8 | na+ | li_na_h2 | li+ | na2_h2 | -1 | -1 | 1 | 1 | 25.30 | -0.03 | -0.05 | -0.81 |
| MD | -2.18 | -1.04 | 2.40 | |||||||||
| MAD | 2.24 | 1.59 | 2.60 | |||||||||
| RMSD | 3.06 | 2.16 | 3.76 | |||||||||